Electronic structure and bonding properties in layered ternary carbide Ti3SiC2

Ab initio calculations based on the density-functional pseudopotential approach have been used to study the electronic structure and chemical bonding in layered machinable Ti3SiC2 ceramic. The calculations reveal that all three types of bonding-metallic, covalent and ionic-contribute to the bonding in Ti3SiC2 The high electric conductivity is attributed to the metallic bonding parallel to the basal plane and the high modulus and high melting point are attributed to the strong Ti-C-Ti-C-Ti covalent bond chains in the structure.